[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate

C24H14BrClINO5 — CID 19663114

IUPAC[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc(I)c1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H14BrClINO5/c1-31-20-12-13(10-18(27)21(20)32-23(29)15-4-8-17(26)9-5-15)11-19-24(30)33-22(28-19)14-2-6-16(25)7-3-14/h2-12H,1H3/b19-11-
InChIKeySOTDZDBIDZXJLC-ODLFYWEKSA-N
MW638.64 g/mol
LogP6.28
Rot. Bonds5

About [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate

[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate (PubChem CID 19663114) has the molecular formula C24H14BrClINO5 and a molecular weight of 638.64 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate
PubChem CID19663114
Molecular FormulaC24H14BrClINO5
Molecular Weight638.64 g/mol
Exact Mass636.88
IUPAC Name[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc(I)c1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H14BrClINO5/c1-31-20-12-13(10-18(27)21(20)32-23(29)15-4-8-17(26)9-5-15)11-19-24(30)33-22(28-19)14-2-6-16(25)7-3-14/h2-12H,1H3/b19-11-
InChIKeySOTDZDBIDZXJLC-ODLFYWEKSA-N
XLogP6.28
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.64
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19662188
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 3-methylbenzoate
CID 19663126
[4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate
CID 19666127
[2-iodo-6-methoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 19665730
[2-bromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzoate
CID 19663115
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzoate
CID 19669587
[2,6-dibromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 19663118
[4-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 1049619
[2,6-dibromo-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19669940
[2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate
CID 19669947
[4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 19671111
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126200923

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate (CID 19663114) is [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate is COc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc(I)c1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate?
The InChIKey is SOTDZDBIDZXJLC-ODLFYWEKSA-N. The full InChI is InChI=1S/C24H14BrClINO5/c1-31-20-12-13(10-18(27)21(20)32-23(29)15-4-8-17(26)9-5-15)11-19-24(30)33-22(28-19)14-2-6-16(25)7-3-14/h2-12H,1H3/b19-11-.
What are the key properties of [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate?
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 638.64 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 19663114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).